(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

C16H17ClF6N2O4 — CID 76853698

IUPAC(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESClc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15ClN2.2C2HF3O2/c13-10-3-1-2-9(4-10)7-15-8-11-5-12(15)6-14-11;2*3-2(4,5)1(6)7/h1-4,11-12,14H,5-8H2;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyXLXAAIOZTNPVEW-AQEKLAMFSA-N
MW450.76 g/mol
LogP3.15
Rot. Bonds2

About (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)

(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 76853698) has the molecular formula C16H17ClF6N2O4 and a molecular weight of 450.76 g/mol. Its IUPAC name is (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
PubChem CID76853698
Molecular FormulaC16H17ClF6N2O4
Molecular Weight450.76 g/mol
Exact Mass450.08
IUPAC Name(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
SMILESClc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15ClN2.2C2HF3O2/c13-10-3-1-2-9(4-10)7-15-8-11-5-12(15)6-14-11;2*3-2(4,5)1(6)7/h1-4,11-12,14H,5-8H2;2*(H,6,7)/t11-,12-;;/m0../s1
InChIKeyXLXAAIOZTNPVEW-AQEKLAMFSA-N
XLogP3.15
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
methyl 3-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]phenyl]methylcarbamoyl]benzoate;bis(2,2,2-trifluoroacetic acid)
CID 87614434
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 11564270
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
(2R,5S)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine
CID 71174749

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) (CID 76853698) is (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is Clc1cccc(CN2C[C@@H]3C[C@H]2CN3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XLXAAIOZTNPVEW-AQEKLAMFSA-N. The full InChI is InChI=1S/C12H15ClN2.2C2HF3O2/c13-10-3-1-2-9(4-10)7-15-8-11-5-12(15)6-14-11;2*3-2(4,5)1(6)7/h1-4,11-12,14H,5-8H2;2*(H,6,7)/t11-,12-;;/m0../s1.
What are the key properties of (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)?
(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 450.76 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 76853698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).